4528
  -OEChem-04252407043D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.4099   -2.2474    0.1512 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0092   -0.0862    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.2967   -1.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2444   -1.8278   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.4714   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -1.6819    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.1877    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    0.0929   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    0.5409    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.8519   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -3.7056    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.9126    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.3791    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.1598   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.5674   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7360    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.5165   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    0.8046    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.0253   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.1204   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.3400   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.9077    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.1561   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.3769   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -4.0132    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -4.1231    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -4.1593   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    2.4832    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.3202    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.0645   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    3.6353   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.4659    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -1.0893    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.9568    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.5692   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.0813    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4528

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
5
3
7
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.81
10 -0.15
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.9
24 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
4 0.27
5 -0.14
6 0.41
7 -0.14
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
6 1 3 4 5 6 7 rings
6 5 7 9 10 12 15 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000011B000000002

> <PUBCHEM_MMFF94_ENERGY>
66.4352

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14595723169448216504
11132069 177 18341896311627750221
12173636 292 18410004438371239884
12236239 1 17313390045362129900
12251169 10 18334576871158716020
12633257 1 18271518792752903280
13004483 165 17552332776990169654
13140716 1 18120940773959934633
13294875 104 17841130179007918010
13538477 17 18041557065590642422
13583140 156 16660360424181472157
13764800 53 18412542080948404632
13878862 14 17329987994024050625
14178342 30 18263662683952580985
14787075 74 17917142918450989257
15042514 8 18263089970932288987
15295992 7 17632574993924389114
15309172 13 18408882919130435917
15375462 189 17386287717533142376
15490181 7 18269828718800507919
16945 1 18335698381482076412
18186145 218 17489586745084947300
19049666 15 18130514050384446838
200 152 14996279232080723544
20028762 73 17983589773673429839
20510252 161 18341336621428185409
21524375 3 18272364226836708606
21650355 55 18048585208123903946
21731228 192 18340197514496511298
22112679 90 17972325280496728454
23175994 123 17346055385130815828
23402539 116 18270390732820629167
23419403 2 17339895916069800207
23557571 272 18198912607412334332
23559900 14 17973170534577049293
25 1 17703512090950434312
27216 239 17557964406838198136
2748010 2 18046641009968324829
305870 269 18265888056067381738
350125 39 18193282888111829671
4072396 5 18113334190054060521
427121 178 18270699579417786083
43471831 8 18262238815935837331
465052 167 17605012466847060379
495365 180 17835506142851953701
58807428 26 18336552629303406707
598444 67 18343301470144537920
633830 44 17988644025854933148
6442390 28 18341622498914926147
7097593 13 18115289138892200520
7364860 26 17835801898241307199
77492 1 17385726923911688620
81228 2 18052802921684953790
84936 182 17839741465567829545
90316 7 17749387031565570653

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
6.18
2.87
1.26
3.11
2.44
-0.15
-3.1
-1.91
-2.04
0.1
0.65
-0.15
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.751

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$